N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

C23H36N4O4 — CID 131982841

IUPACN'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(OCCCOC)c(OCC2CCOC2)c1
InChIInChI=1S/C23H36N4O4/c1-24-8-9-27(2)15-20-14-25-26-23(20)19-5-6-21(30-11-4-10-28-3)22(13-19)31-17-18-7-12-29-16-18/h5-6,13-14,18,24H,4,7-12,15-17H2,1-3H3,(H,25,26)
InChIKeyPNAOYJIHHLZEQF-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.56
Rot. Bonds14

About N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine

N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 131982841) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
PubChem CID131982841
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC NameN'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
SMILESCNCCN(C)Cc1cn[nH]c1-c1ccc(OCCCOC)c(OCC2CCOC2)c1
InChIInChI=1S/C23H36N4O4/c1-24-8-9-27(2)15-20-14-25-26-23(20)19-5-6-21(30-11-4-10-28-3)22(13-19)31-17-18-7-12-29-16-18/h5-6,13-14,18,24H,4,7-12,15-17H2,1-3H3,(H,25,26)
InChIKeyPNAOYJIHHLZEQF-UHFFFAOYSA-N
XLogP2.56
TPSA80.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine (CID 131982841) is N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is CNCCN(C)Cc1cn[nH]c1-c1ccc(OCCCOC)c(OCC2CCOC2)c1.
What is the InChIKey of N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is PNAOYJIHHLZEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-24-8-9-27(2)15-20-14-25-26-23(20)19-5-6-21(30-11-4-10-28-3)22(13-19)31-17-18-7-12-29-16-18/h5-6,13-14,18,24H,4,7-12,15-17H2,1-3H3,(H,25,26).
What are the key properties of N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine?
N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 432.57 g/mol, XLogP of 2.56, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[4-(3-methoxypropoxy)-3-(oxolan-3-ylmethoxy)phenyl]-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 131982841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).